(2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide

C27H28N4O3S — CID 6594768

IUPAC(2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
SMILESCCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H](C)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3
InChIInChI=1S/C27H28N4O3S/c1-4-34-22-12-10-18-7-5-6-8-19(18)21(22)14-29-30-25(32)17(3)31-15-28-26-24(27(31)33)20-11-9-16(2)13-23(20)35-26/h5-8,10,12,14-17H,4,9,11,13H2,1-3H3,(H,30,32)/b29-14-/t16-,17-/m1/s1
InChIKeyKMMSPCBDFBQXKF-LPWVQJLSSA-N
MW488.61 g/mol
LogP4.85
Rot. Bonds6

About (2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide

(2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide (PubChem CID 6594768) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
PubChem CID6594768
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name(2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
SMILESCCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H](C)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3
InChIInChI=1S/C27H28N4O3S/c1-4-34-22-12-10-18-7-5-6-8-19(18)21(22)14-29-30-25(32)17(3)31-15-28-26-24(27(31)33)20-11-9-16(2)13-23(20)35-26/h5-8,10,12,14-17H,4,9,11,13H2,1-3H3,(H,30,32)/b29-14-/t16-,17-/m1/s1
InChIKeyKMMSPCBDFBQXKF-LPWVQJLSSA-N
XLogP4.85
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 136911465
(2S)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 135769307
(2S)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 136911468
(2R)-N-(benzylideneamino)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 1193554
(2S)-N-[(2-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 137054714
(2R)-N-[(2-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 1191173
N-(2-ethoxyphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44638716
(2R)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 7905243
(2S)-N-[(4-bromophenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 1492206
(2S)-N-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 7905273
(2S)-N-[(E)-(3-chlorophenyl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 39007444
(2R)-N-[(E)-(4-tert-butylphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 39007475

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?
The IUPAC name of (2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide (CID 6594768) is (2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide.
What is the SMILES notation for (2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?
The canonical SMILES for (2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide is CCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H](C)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3.
What is the InChIKey of (2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?
The InChIKey is KMMSPCBDFBQXKF-LPWVQJLSSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-4-34-22-12-10-18-7-5-6-8-19(18)21(22)14-29-30-25(32)17(3)31-15-28-26-24(27(31)33)20-11-9-16(2)13-23(20)35-26/h5-8,10,12,14-17H,4,9,11,13H2,1-3H3,(H,30,32)/b29-14-/t16-,17-/m1/s1.
What are the key properties of (2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide?
(2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide has a molecular weight of 488.61 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide is sourced from PubChem (CID 6594768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).